1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea

C19H17N3OS2 — CID 5196237

IUPAC1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1
InChIInChI=1S/C19H17N3OS2/c1-2-12-20-18(24)22-19-21-17(13-25-19)14-8-10-16(11-9-14)23-15-6-4-3-5-7-15/h2-11,13H,1,12H2,(H2,20,21,22,24)
InChIKeyCWLKHDJSYVDRPS-UHFFFAOYSA-N
MW367.50 g/mol
LogP5.07
Rot. Bonds6

About 1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea

1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea (PubChem CID 5196237) has the molecular formula C19H17N3OS2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea
PubChem CID5196237
Molecular FormulaC19H17N3OS2
Molecular Weight367.50 g/mol
Exact Mass367.08
IUPAC Name1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1
InChIInChI=1S/C19H17N3OS2/c1-2-12-20-18(24)22-19-21-17(13-25-19)14-8-10-16(11-9-14)23-15-6-4-3-5-7-15/h2-11,13H,1,12H2,(H2,20,21,22,24)
InChIKeyCWLKHDJSYVDRPS-UHFFFAOYSA-N
XLogP5.07
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.50
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenyl-1,3-thiazol-2-yl)-3-prop-2-enylthiourea
CID 4763317
1-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea
CID 4056566
1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-phenylurea
CID 1044223
1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea
CID 108784177
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-phenylacetamide
CID 3502964
1-ethyl-3-(4-naphthalen-2-yl-1,3-thiazol-2-yl)thiourea
CID 108781601
2-(4-methylsulfanylphenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 41126327
N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 4111369
(4-phenyl-1,3-thiazol-2-yl)thiourea
CID 799782
N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 8718079
N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 4286207
N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 87406747

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea (CID 5196237) is 1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1.
What is the InChIKey of 1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea?
The InChIKey is CWLKHDJSYVDRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS2/c1-2-12-20-18(24)22-19-21-17(13-25-19)14-8-10-16(11-9-14)23-15-6-4-3-5-7-15/h2-11,13H,1,12H2,(H2,20,21,22,24).
What are the key properties of 1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea?
1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea has a molecular weight of 367.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 5196237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).